BACHEM-ZINC04899735

MMsINC code: MMs00485265

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(=O)C(N)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H28N4O6/c1-11(21)19(28)24-9-3-4-16(24)18(27)23-15(17(26)22-12(2)20(29)30)10-13-5-7-14(25)8-6-13/h5-8,11-12,15-16,25H,3-4,9-10,21H2,1-2H3,(H,22,26)(H,23,27)(H,29,30)/t11-,12-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=118.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.466 g/mol
• logS: -2.36368
• SlogP: -0.65303
• Reactive groups: 0

Topological Properties

• Globularity: 0.212801
• Sterimol/B1: 3.07709
• Sterimol/B2: 4.44932
• Sterimol/B3: 6.45398
• Sterimol/B4: 10.389
• Sterimol/L: 15.4246

Surface and Volume Properties

• Accessible surface: 698.628
• Positive charged surface: 460.073
• Negative charged surface: 238.554
• Volume: 391.125
• Hydrophobic surface: 398.502
• Hydrophilic surface: 300.126

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1